4-[3-aminopropanoyl-[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]amino]-4-oxobutanoic acid

C18H22N4O10 — CID 130269261

IUPAC4-[3-aminopropanoyl-[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]amino]-4-oxobutanoic acid
SMILESNCCC(=O)N(C(=O)CCC(=O)O)N(C(=O)CCC(=O)O)C(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C18H22N4O10/c19-9-7-15(27)21(13(25)3-5-17(29)30)22(14(26)4-6-18(31)32)16(28)8-10-20-11(23)1-2-12(20)24/h1-2H,3-10,19H2,(H,29,30)(H,31,32)
InChIKeyJBBNBIMOVAVUFP-UHFFFAOYSA-N
MW454.39 g/mol
LogP-1.99
Rot. Bonds11

About 4-[3-aminopropanoyl-[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]amino]-4-oxobutanoic acid

4-[3-aminopropanoyl-[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]amino]-4-oxobutanoic acid (PubChem CID 130269261) has the molecular formula C18H22N4O10 and a molecular weight of 454.39 g/mol. Its IUPAC name is 4-[3-aminopropanoyl-[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-aminopropanoyl-[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]amino]-4-oxobutanoic acid
PubChem CID130269261
Molecular FormulaC18H22N4O10
Molecular Weight454.39 g/mol
Exact Mass454.13
IUPAC Name4-[3-aminopropanoyl-[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]amino]-4-oxobutanoic acid
SMILESNCCC(=O)N(C(=O)CCC(=O)O)N(C(=O)CCC(=O)O)C(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C18H22N4O10/c19-9-7-15(27)21(13(25)3-5-17(29)30)22(14(26)4-6-18(31)32)16(28)8-10-20-11(23)1-2-12(20)24/h1-2H,3-10,19H2,(H,29,30)(H,31,32)
InChIKeyJBBNBIMOVAVUFP-UHFFFAOYSA-N
XLogP-1.99
TPSA212.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 5-1.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[[3-Carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid
CID 118491581
4-[[3-[[(Z)-but-2-enoyl]-methylamino]propanoyl-(3-carboxypropanoyl)amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid
CID 130246133
4-[[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(5-oxo-2H-pyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid
CID 130268644
4-[3-(2,5-Dioxopyrrol-1-yl)propanoylamino]butanoic acid
CID 146519750
4-[Bis[2-(2,5-dioxopyrrol-1-yl)ethylamino]amino]-4-oxobutanoic acid
CID 162720758
4-[2-[2-(3-Carboxypropylamino)ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethylamino]-4-oxobutanoic acid
CID 169053992
4-[2-[[4-[2-(2,5-Dioxopyrrol-1-yl)ethylamino]-4-oxobutanoyl]-propylamino]ethyl-[2-[methyl(propanoyl)amino]ethyl]amino]-4-oxobutanoic acid
CID 169289325
4-[[(3S)-4-(3-carboxypropylamino)-3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid
CID 170072171
4-[3-(2,5-Dioxopyrrol-1-yl)propylamino]-4-oxobutanoic acid
CID 157105324

Frequently Asked Questions

What is the IUPAC name of 4-[3-aminopropanoyl-[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-aminopropanoyl-[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]amino]-4-oxobutanoic acid (CID 130269261) is 4-[3-aminopropanoyl-[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-aminopropanoyl-[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-aminopropanoyl-[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]amino]-4-oxobutanoic acid is NCCC(=O)N(C(=O)CCC(=O)O)N(C(=O)CCC(=O)O)C(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 4-[3-aminopropanoyl-[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]amino]-4-oxobutanoic acid?
The InChIKey is JBBNBIMOVAVUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O10/c19-9-7-15(27)21(13(25)3-5-17(29)30)22(14(26)4-6-18(31)32)16(28)8-10-20-11(23)1-2-12(20)24/h1-2H,3-10,19H2,(H,29,30)(H,31,32).
What are the key properties of 4-[3-aminopropanoyl-[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]amino]-4-oxobutanoic acid?
4-[3-aminopropanoyl-[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]amino]-4-oxobutanoic acid has a molecular weight of 454.39 g/mol, XLogP of -1.99, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-aminopropanoyl-[3-carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]amino]-4-oxobutanoic acid is sourced from PubChem (CID 130269261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).